CID 71751501

Ns00116975

Structural Information

Molecular Formula
C11H18Br2O8
SMILES
C(C(CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C(=O)O)O)O)O)(CBr)CBr)O
InChI
InChI=1S/C11H18Br2O8/c12-1-11(2-13,3-14)4-20-10-7(17)5(15)6(16)8(21-10)9(18)19/h5-8,10,14-17H,1-4H2,(H,18,19)/t5-,6-,7+,8-,10+/m1/s1
InChIKey
JQFPAHSMEUXVKF-GBMPTNJUSA-N
Compound name
(2R,3R,4R,5S,6S)-6-[2,2-bis(bromomethyl)-3-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.93683 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.94411 172.4
[M+Na]+ 458.92605 177.8
[M-H]- 434.92955 172.8
[M+NH4]+ 453.97065 182.5
[M+K]+ 474.89999 163.0
[M+H-H2O]+ 418.93409 178.2
[M+HCOO]- 480.93503 176.7
[M+CH3COO]- 494.95068 213.8
[M+Na-2H]- 456.91150 173.5
[M]+ 435.93628 204.1
[M]- 435.93738 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.